1,332 datasets found

Thermodynamic integration of ligand 325824 to 325823 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Thermodynamic integration of ligand 325823 to 325834 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Thermodynamic integration of ligand 325823 to 325828 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Thermodynamic integration of ligand 325823 to 325821 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Thermodynamic integration of ligand 325822 to 325836 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Thermodynamic integration of ligand 325821 to 325839 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Thermodynamic integration of ligand 325820 to 325839 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Thermodynamic integration of ligand 325820 to 325835 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Thermodynamic integration of ligand 325820 to 325822 (atb molid) in complex with a Tyrosine Kinase 2 (Tyk2) protein [pdbid 4GIH] equilibration at lambda 0 simulated in GROMOS.

Hen egg-white lysozyme protein with GROMOS 45A4 in GROMOS (replicate 1 of 3). Initial structure obtained from the Protein Data Bank (PDB). PDB ID: 1AKI, URL:...

A simulation of the Hendra virus fusion protein [pdbid 5ejb] in water with complete amino acid protonation as to mimic pH 3 in the late endosome/ lysosome and F1/F2 cleavage.

A simulation of the Hendra virus fusion protein [pdbid 5ejb] in water with complete amino acid protonation as to mimic pH 3 in the late endosome/ lysosome and F1/F2 cleavage.

A simulation of the Hendra virus fusion protein [pdbid 5ejb] in water with complete amino acid protonation as to mimic pH 3 in the late endosome/ lysosome and F1/F2 cleavage.

A simulation of Bovine Serum Albumin [pdbid 3V03] in water (Tip5P) with amino acid protonation as to mimic pH 7 at room temperature without counterions.

A simulation of Bovine Serum Albumin [pdbid 3V03] in water (Tip5P) with amino acid protonation as to mimic pH 7 at room temperature without counterions.

A simulation of the SARS-CoV-2 fusion protein [pdbid 6vsb] in water with amino acid protonation as to mimic pH 7 (pre-fusion).

A simulation of the SARS-CoV-2 fusion protein [pdbid 6vsb] in water with amino acid protonation as to mimic pH 7 (pre-fusion).

A simulation of the SARS-CoV-2 fusion protein [pdbid 6vsb] in water with amino acid protonation as to mimic pH 7 (pre-fusion).

A simulation of the SARS-CoV-2 fusion protein [pdbid 6vsb] in water with complete amino acid protonation as to mimic pH 3 in the late endosome/ lysosome.

A simulation of the SARS-CoV-2 fusion protein [pdbid 6vsb] in water with complete amino acid protonation as to mimic pH 3 in the late endosome/ lysosome.